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14-epi-Andrographolide

CAT: 0804-HY-N0191A-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N0191A-01Size:1 mg
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Description
14-epi-andrographolide is a diterpene analog of Andrographolide , which is an NF-κB inhibitor and antiviral agent[1][2][3].
CAS Number
142037-79-4
Product Name Alternative
14-Epiandrographolide
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/14-epi-andrographolide.html
Smiles
C[C@]12[C@@](CCC([C@H]2C/C=C3[C@H](COC\3=O)O)=C)([H])[C@@](C)([C@@H](CC1)O)CO
Molecular Formula
C20H30O5
Molecular Weight
350.45
References & Citations
[1]MATSUDA T, et al. Cell differentiation-inducing diterpenes from Andrographis paniculata Nees[J]. Chemical and Pharmaceutical Bulletin, 1994, 42 (6) : 1216-1225.|[2]Gupta S, et al. Broad-spectrum antiviral properties of andrographolide. Arch Virol. 2017 Mar;162 (3) :611-623.|[3]Zhai ZJ, et al. Andrographolide suppresses RANKL-induced osteoclastogenesis in vitro and prevents inflammatory bone loss in vivo. Br J Pharmacol. 2014 Feb;171 (3) :663-75.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

14-Epiandrographolide

14-Epiandrographolide, >=95% (LC/MS-ELSD) is a gamma-lactone.

CAS Number142037-79-4
PubChem CID11869597
IUPAC Name(3E,4R)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Molecular FormulaC20H30O5
Molecular Weight350.4
XLogP2.2
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity597
SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@H](COC3=O)O)(C)CO)O
InChI
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15+,16+,17-,19+,20+/m1/s1
InChIKey
BOJKULTULYSRAS-NPWGMBKGSA-N
Chemical Structure
2D Structure
2D structure of 14-Epiandrographolide
CAS: 142037-79-4
CID: 11869597
Formula: C20H30O5
MW: 350.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight350.4
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass350.20932405
Monoisotopic Mass350.20932405
Topological Polar Surface Area87 Ų
Heavy Atom Count25
Formal Charge0
Complexity597
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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